ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H22N2O3S — CID 39963842

IUPACethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)[C@H]2C[C@@H]2C)nc1C
InChIInChI=1S/C19H22N2O3S/c1-4-24-18(23)16-13(3)20-19(25-16)21(17(22)15-10-12(15)2)11-14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyFCJXWJZBLGINOG-WFASDCNBSA-N
MW358.46 g/mol
LogP3.82
Rot. Bonds6

About ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 39963842) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID39963842
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Nameethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)[C@H]2C[C@@H]2C)nc1C
InChIInChI=1S/C19H22N2O3S/c1-4-24-18(23)16-13(3)20-19(25-16)21(17(22)15-10-12(15)2)11-14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyFCJXWJZBLGINOG-WFASDCNBSA-N
XLogP3.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 39963842) is ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)[C@H]2C[C@@H]2C)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FCJXWJZBLGINOG-WFASDCNBSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-24-18(23)16-13(3)20-19(25-16)21(17(22)15-10-12(15)2)11-14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39963842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).